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Diethyl 2,2'-thiodiacetate
Diethyl 2,2'-thiodiacetate ID: API-42821
CAS:925-47-3
Supplier:APIchem

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SMILES:S(CC(=O)OCC)CC(=O)OCC	ChemMol.com
FORMULA: C8H14O4S
MASS: 206.2594
EXACT MASS: 206.0612799
INTERATOMIC DISTANCES

              S   1      O   2      O   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    2.6458     0.0000 
   O   3    2.6458     5.1962     0.0000 
   O   4    2.0000     1.7321     4.5826     0.0000 
   O   5    2.0000     4.5826     1.7320     3.4641     0.0000 
   C   6    1.0001     3.4642     1.7320     3.0000     1.7320     0.0000 
   C   7    1.0000     1.7321     3.4641     1.7320     3.0000     1.7321 
   C   8    3.4641     6.0828     1.0000     5.2915     2.0000     2.6457 
   C   9    3.4641     1.0000     6.0828     2.0000     5.2915     4.3590 
   C  10    1.7320     1.0001     4.3589     1.0000     3.6055     2.6458 
   C  11    1.7321     4.3590     1.0000     3.6055     1.0000     1.0000 
   C  12    4.3589     1.7320     6.9282     3.0000     6.2450     5.1962 
   C  13    4.3590     6.9283     1.7321     6.2450     3.0000     3.4641 
   H  14    1.5968     3.8918     1.4156     3.5889     2.0296     0.6200 
   H  15    1.0813     3.1022     2.1829     2.9561     2.3452     0.6201 
   H  16    1.0813     2.1829     3.1022     2.3451     2.9562     1.4157 
   H  17    1.5967     1.4157     3.8917     2.0296     3.5889     2.1829 
   H  18    3.1022     5.7470     1.0812     4.8263     1.4332     2.4059 
   H  19    3.8918     6.5339     1.5968     5.6193     2.1944     3.1512 
   H  20    3.8917     1.5967     6.5338     2.1944     5.6193     4.8282 
   H  21    3.1021     1.0812     5.7469     1.4332     4.8263     4.0507 
   H  22    4.1517     1.5200     6.6399     3.0634     6.1022     4.9156 
   H  23    4.9339     2.2900     7.4715     3.6200     6.8428     5.7415 
   H  24    4.6402     2.1114     7.2581     3.0634     6.4446     5.5323 
   H  25    4.6403     7.2582     2.1115     6.4446     3.0634     3.8121 
   H  26    4.9340     7.4716     2.2901     6.8428     3.6200     4.0130 
   H  27    4.1518     6.6400     1.5201     6.1022     3.0634     3.1995 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    4.3589     0.0000 
   C   9    2.6458     6.9282     0.0000 
   C  10    1.0000     5.1961     1.7321     0.0000 
   C  11    2.6458     1.7320     5.1962     3.4641     0.0000 
   C  12    3.4641     7.8102     1.0000     2.6458     6.0828     0.0000 
   C  13    5.1962     1.0001     7.8103     6.0828     2.6458     8.6603 
   H  14    2.1829     2.4059     4.8282     3.1512     1.0813     5.6148 
   H  15    1.4156     3.1512     4.0507     2.4059     1.5968     4.8211 
   H  16    0.6200     4.0507     3.1512     1.5967     2.4060     3.8917 
   H  17    0.6200     4.8281     2.4060     1.0813     3.1512     3.1022 
   H  18    4.0507     0.6199     6.5469     4.8210     1.4155     7.4597 
   H  19    4.8282     0.6200     7.3422     5.6148     2.1829     8.2506 
   H  20    3.1512     7.3421     0.6199     2.1829     5.6148     1.0812 
   H  21    2.4059     6.5468     0.6200     1.4155     4.8210     1.5968 
   H  22    3.1995     7.5557     1.1766     2.5121     5.8449     0.6200 
   H  23    4.0130     8.3704     1.6199     3.2380     6.6486     0.6200 
   H  24    3.8121     8.1043     1.1766     2.9083     6.3723     0.6200 
   H  25    5.5323     1.1767     8.1044     6.3723     2.9083     8.9864 
   H  26    5.7415     1.6200     8.3705     6.6486     3.2380     9.2024 
   H  27    4.9156     1.1766     7.5558     5.8449     2.5121     8.3675 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.1022     0.0000 
   H  15    3.8918     0.7971     0.0000 
   H  16    4.8212     1.7321     0.9350     0.0000 
   H  17    5.6148     2.5291     1.7320     0.7970     0.0000 
   H  18    1.5968     2.3121     2.9753     3.8190     4.5664     0.0000 
   H  19    1.0812     2.9753     3.6918     4.5665     5.3283     0.7971 
   H  20    8.2506     5.3283     4.5664     3.6917     2.9753     6.9282 
   H  21    7.4597     4.5664     3.8189     2.9752     2.3121     6.1311 
   H  22    8.3675     5.2851     4.4880     3.5531     2.7563     7.2452 
   H  23    9.2024     6.1338     5.3371     4.4026     3.6063     8.0360 
   H  24    8.9864     5.9908     5.2069     4.2935     3.5240     7.7181 
   H  25    0.6200     3.5240     4.2936     5.2070     5.9908     1.6344 
   H  26    0.6200     3.6063     4.4027     5.3372     6.1338     2.2128 
   H  27    0.6200     2.7563     3.5532     4.4881     5.2851     1.7880 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    7.7253     0.0000 
   H  21    6.9282     0.7971     0.0000 
   H  22    8.0265     1.5200     1.7880     0.0000 
   H  23    8.8238     1.6309     2.2128     0.8768     0.0000 
   H  24    8.5141     0.8924     1.6344     1.2399     0.8768     0.0000 
   H  25    0.8924     8.5141     7.7181     8.7266     9.5448     9.2803 
   H  26    1.6309     8.8238     8.0360     8.8901     9.7341     9.5448 
   H  27    1.5200     8.0265     7.2452     8.0403     8.8901     8.7266 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    0.8768     0.0000 
   H  27    1.2399     0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.1381969477
   O   2   -0.4643418288
   O   3   -0.4643418288
   O   4   -0.2499234374
   O   5   -0.2499234374
   C   6    0.0915689984
   C   7    0.0915689984
   C   8    0.0896739441
   C   9    0.0896739441
   C  10    0.3170382507
   C  11    0.3170382507
   C  12   -0.0305880966
   C  13   -0.0305880966
   H  14    0.0490490056
   H  15    0.0490490056
   H  16    0.0490490056
   H  17    0.0490490056
   H  18    0.0694458748
   H  19    0.0694458748
   H  20    0.0694458748
   H  21    0.0694458748
   H  22    0.0262269609
   H  23    0.0262269609
   H  24    0.0262269609
   H  25    0.0262269609
   H  26    0.0262269609
   H  27    0.0262269609


BOND ANGLES
   6    1    7   C3   S3   C3    120.001
   9    2   10   C3   O3   C2    120.001
   8    3   11   C3   O3   C2    119.999
   1    6   11   S3   C3   C2    120.001
   1    6   14   S3   C3   HC    159.993
   1    6   15   S3   C3   HC     79.996
  11    6   14   C2   C3   HC     80.006
  11    6   15   C2   C3   HC    160.003
  14    6   15   HC   C3   HC     79.997
   1    7   10   S3   C3   C2    119.999
   1    7   16   S3   C3   HC     80.006
   1    7   17   S3   C3   HC    159.996
  10    7   16   C2   C3   HC    159.996
  10    7   17   C2   C3   HC     80.006
  16    7   17   HC   C3   HC     79.990
   3    8   13   O3   C3   C3    120.001
   3    8   18   O3   C3   HC     80.000
   3    8   19   O3   C3   HC    160.009
  13    8   18   C3   C3   HC    159.999
  13    8   19   C3   C3   HC     79.990
  18    8   19   HC   C3   HC     80.009
   2    9   12   O3   C3   C3    119.999
   2    9   20   O3   C3   HC    160.002
   2    9   21   O3   C3   HC     79.993
  12    9   20   C3   C3   HC     80.000
  12    9   21   C3   C3   HC    160.009
  20    9   21   HC   C3   HC     80.009
   2   10    4   O3   C2   O2    119.998
   2   10    7   O3   C2   C3    120.001
   4   10    7   O2   C2   C3    120.001
   3   11    5   O3   C2   O2    120.001
   3   11    6   O3   C2   C3    119.999
   5   11    6   O2   C2   C3    120.001
   9   12   22   C3   C3   HC     89.999
   9   12   23   C3   C3   HC    179.974
   9   12   24   C3   C3   HC     90.001
  22   12   23   HC   C3   HC     90.000
  22   12   24   HC   C3   HC    179.974
  23   12   24   HC   C3   HC     90.000
   8   13   25   C3   C3   HC     90.004
   8   13   26   C3   C3   HC    179.974
   8   13   27   C3   C3   HC     89.996
  25   13   26   HC   C3   HC     90.000
  25   13   27   HC   C3   HC    179.974
  26   13   27   HC   C3   HC     90.000


TORSION ANGLES
   7    1    6   11    179.974
   7    1    6   14      0.026
   7    1    6   15      0.026
   6    1    7   10    179.974
   6    1    7   16      0.026
   6    1    7   17      0.026
  10    2    9   12    179.974
  10    2    9   20      0.026
  10    2    9   21      0.026
   9    2   10    4      0.026
   9    2   10    7    179.974
  11    3    8   13    179.974
  11    3    8   18      0.026
  11    3    8   19      0.026
   8    3   11    5      0.026
   8    3   11    6    179.974
   1    6   11    3    179.974
   1    6   11    5      0.026
  14    6   11    3      0.026
  14    6   11    5    179.974
  15    6   11    3      0.026
  15    6   11    5    179.974
   1    7   10    2    179.974
   1    7   10    4      0.026
  16    7   10    2      0.026
  16    7   10    4    179.974
  17    7   10    2      0.026
  17    7   10    4    179.974
   3    8   13   25    179.974
   3    8   13   26      0.026
   3    8   13   27      0.026
  18    8   13   25      0.026
  18    8   13   26    179.974
  18    8   13   27    179.974
  19    8   13   25      0.026
  19    8   13   26    179.974
  19    8   13   27    179.974
   2    9   12   22      0.026
   2    9   12   23      0.026
   2    9   12   24    179.974
  20    9   12   22    179.974
  20    9   12   23    179.974
  20    9   12   24      0.026
  21    9   12   22    179.974
  21    9   12   23    179.974
  21    9   12   24      0.026